1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate

C22H35Cl2N3O2 — CID 44656021

IUPAC1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
SMILESCc1ccc2c(c1)c1c3n2CC[NH+](CC(O)C[NH+]2CCCC2)C3CCC1.O.[Cl-].[Cl-]
InChIInChI=1S/C22H31N3O.2ClH.H2O/c1-16-7-8-20-19(13-16)18-5-4-6-21-22(18)25(20)12-11-24(21)15-17(26)14-23-9-2-3-10-23;;;/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3;2*1H;1H2
InChIKeyWKLYJZYGFJBBDO-UHFFFAOYSA-N
MW444.45 g/mol
LogP-6.55
Rot. Bonds4

About 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate

1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate (PubChem CID 44656021) has the molecular formula C22H35Cl2N3O2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate.

Molecular Properties

Compound Name1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
PubChem CID44656021
Molecular FormulaC22H35Cl2N3O2
Molecular Weight444.45 g/mol
Exact Mass443.21
IUPAC Name1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
SMILESCc1ccc2c(c1)c1c3n2CC[NH+](CC(O)C[NH+]2CCCC2)C3CCC1.O.[Cl-].[Cl-]
InChIInChI=1S/C22H31N3O.2ClH.H2O/c1-16-7-8-20-19(13-16)18-5-4-6-21-22(18)25(20)12-11-24(21)15-17(26)14-23-9-2-3-10-23;;;/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3;2*1H;1H2
InChIKeyWKLYJZYGFJBBDO-UHFFFAOYSA-N
XLogP-6.55
TPSA65.54 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 5-6.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate?
The IUPAC name of 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate (CID 44656021) is 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate.
What is the SMILES notation for 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate?
The canonical SMILES for 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate is Cc1ccc2c(c1)c1c3n2CC[NH+](CC(O)C[NH+]2CCCC2)C3CCC1.O.[Cl-].[Cl-].
What is the InChIKey of 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate?
The InChIKey is WKLYJZYGFJBBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.2ClH.H2O/c1-16-7-8-20-19(13-16)18-5-4-6-21-22(18)25(20)12-11-24(21)15-17(26)14-23-9-2-3-10-23;;;/h7-8,13,17,21,26H,2-6,9-12,14-15H2,1H3;2*1H;1H2.
What are the key properties of 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate?
1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate has a molecular weight of 444.45 g/mol, XLogP of -6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate is sourced from PubChem (CID 44656021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).